CFam Chemical Families Database
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You are searching for "CFAMM00320091" in compound.

Total 1 results found.

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CFAM Mol ID CFAMM00320091
Family CFFBM1153 Thymidylate synthase inhibitor (2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid family
Superfamily CFSBM78 Thymidylate synthase Binder Superfamily
Class CFCCD440 Class 1253
External ID CHEMBL1202138 External Source CHEMBL
PubChem CID 15138846 Functional Category Bioactive
Molecule Name (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
IUPAC Name (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
Synonyms
InChi InChI=1S/C39H43N7O15.C2HF3O2/c1-2-17-46(19-21-3-8-25-24(18-21)35(53)41-20-40-25)23-6-4-22(5-7-23)34(52)45-29(39(60)61)11-15-32(49)43-27(37(56)57)9-13-30(47)42-26(36(54)55)10-14-31(48)44-28(38(58)59)12-16-33(50)51;3-2(4,5)1(6)7/h1,3-8,18,20,26-29H,9-17,19H2,(H,42,47)(H,43,49)(H,44,48)(H,45,52)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,40,41,53);(H,6,7)/t26-,27-,28-,29-;/m0./s1
InChiKey SCSZGDUATFUSPZ-MROKUPSKSA-N
Formula C41H44F3N7O17 Molecular Weight 963.82
Cross Link CHEMBL1202138
Structure

Statistics of CFAM Database

 
CFAM currently contains 490,279 molecules in 87,136 families, 34,880 superfamilies and 11,643 classes.
 

How to cite our database

 
C. Zhang, L. Tao, C. Qin, P. Zhang, S.Y. Chen, X. Zeng, F. Xu, Z. Chen, S.Y. Yang and Y.Z. CFam: A Chemical Families Database Based on Iterative Selection of Functional Seeds and Seed-Directed Compound Clustering. Nucl. Acids Res. 43 (D1): D558-D565 (2015) (First published online: November 20, 2014).
 

Last update by

 
2014.08.29
 

 

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Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


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